1-[4-(piperidin-3-yl)benzoyl]-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase编号: 548941
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(N2CCN(C(=O)c3ccc(cc3)C3CNCCC3)CCC2)ncccn1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C21H27N5O/c27-20(18-7-5-17(6-8-18)19-4-1-9-22-16-19)25-12-3-13-26(15-14-25)21-23-10-2-11-24-21/h2,5-8,10-11,19,22H,1,3-4,9,12-16H2
• InChIKey: KZPCQVJGXNHXGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(piperidin-3-yl)benzoyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC传统名: 1-[4-(piperidin-3-yl)benzoyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• 别名: 1-(4-piperidin-3-ylbenzoyl)-4-pyrimidin-2-yl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2127725
• LogD (pH = 7.4): -0.49839896
• Log P: 2.0077322
• 摩尔折射率: 108.2981 cm^3
• 极化性: 40.508514 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.39
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3